5U5I

The dimeric crystal structure of the selenomethionine derivative of HTPA Reductase from Sellaginella moellendorffii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	110
Detector technology	CCD
Collection date	2015-11-21
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9724
Spacegroup name	P 21 21 21
Unit cell lengths	63.922, 64.676, 151.957
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.910 - 2.200
R-factor	0.2027
Rwork	0.200
R-free	0.24460
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.383
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.910	48.910	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.170	0.050	1.426
Rmeas	0.176	0.052	1.476
Rpim	0.046	0.014	0.378
Total number of observations	480765	6900	41665
Number of reflections	32763
<I/σ(I)>	14.5	41.1	2.5
Completeness [%]	99.9	99.5	99.6
Redundancy	14.7	12.6	14.9
CC(1/2)	0.998	0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.2 M CaCl2, 20 % w/v PEG3350